Gaussian 09 GINC-KIMIK2101 CBGUSER 000110558 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 371.15912879999985 0 1 AuxInfo=1/0/N:22,23,19,17,20,18,16,21,15,6,7,4,5,8,9,10,2,3,13,14,11,12,1/E:(1,2)(10,11)(12,13)(14,15,16)(17,18)(21,22)/CRV:21.1,22.1/rA:36SFFFFFFFFFO1O1NNCCCCCCCCCHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s1;s1;;s1s2s3;s4s5s15;s13;s6s7s16;s17;s14s19;s8s9s10s18;s14;s14;s17;s17;s19;s19;s13;s20;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21615.inp" -scrdir="/scratch/" chk=000110558.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000110558 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 19 19 19 19 19 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 3 4 5 6 7 8 9 10 13 13 14 14 14 15 16 17 17 17 18 19 19 19 20 20 22 22 22 23 23 23 11 12 13 15 15 15 16 16 18 18 21 21 21 17 28 20 22 23 16 18 19 24 25 21 20 26 27 29 30 31 32 33 34 35 36 1.4497 1.4504 1.7101 1.7886 1.3586 1.3647 1.3657 1.3634 1.365 1.3564 1.35 1.3477 1.3526 1.4739 1.028 1.4581 1.464 1.464 1.521 1.5208 1.5269 1.0954 1.093 1.5088 1.5317 1.0955 1.0987 1.0982 1.0972 1.0962 1.0968 1.0941 1.0961 1.0958 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 11 11 11 12 12 13 1 1 17 20 20 22 1 1 1 2 2 3 4 4 4 5 5 15 13 13 13 19 19 24 6 6 6 7 7 16 17 17 17 20 20 26 14 14 14 19 19 29 8 8 8 9 9 10 14 14 14 31 31 32 14 14 14 34 34 35 1 1 1 1 1 1 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 12 13 15 13 15 15 17 28 28 22 23 23 2 3 16 3 16 16 5 15 18 15 18 18 19 24 25 24 25 25 7 16 21 16 21 21 20 26 27 26 27 27 19 29 30 29 30 30 9 10 18 10 18 18 31 32 33 32 33 33 34 35 36 35 36 36 120.7858 109.0119 108.6419 107.9125 108.1522 100.4281 119.2371 117.4267 115.0199 110.615 110.6199 110.2809 110.2363 109.0424 114.6201 105.7123 109.5192 107.2912 105.5064 107.3067 107.7999 108.357 107.8023 119.265 110.3821 108.1804 111.4322 108.9181 110.1198 107.7169 105.8298 107.3502 107.502 110.0591 109.0119 116.5219 114.526 109.6817 108.3008 111.4841 107.2744 105.0611 111.944 111.0297 109.7345 108.7973 108.7089 106.4484 107.9844 107.5988 111.3044 107.2681 112.2197 110.2649 112.3969 110.2479 112.0475 107.6773 109.0668 105.0586 112.1747 110.555 110.5962 108.3892 108.396 106.5306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 11 11 12 12 15 15 11 11 11 12 12 12 13 13 13 1 1 1 28 28 28 22 22 22 23 23 23 20 20 20 23 23 23 20 20 20 22 22 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 15 15 15 13 13 13 24 24 24 25 25 25 6 6 6 7 7 7 16 16 16 17 17 17 26 26 26 27 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20 20 17 28 17 28 17 28 2 3 16 2 3 16 2 3 16 19 24 25 19 24 25 19 29 30 19 29 30 31 32 33 31 32 33 34 35 36 34 35 36 4 5 18 4 5 18 4 5 18 6 7 21 6 7 21 6 7 21 20 26 27 20 26 27 20 26 27 8 9 10 8 9 10 8 9 10 14 29 30 14 29 30 14 29 30 -30.4675 -177.2423 -163.3355 49.8897 83.5606 -63.2142 58.4085 174.0394 -65.6924 -168.8209 -53.19 67.0782 -55.9008 59.7301 179.9984 152.969 -87.949 30.2809 -59.4908 59.5911 177.8211 -60.5996 61.2083 178.6085 176.9053 -61.2869 56.1133 -53.5776 -173.7153 69.659 69.1153 -51.0224 -167.6481 61.8281 -59.2806 -177.0257 -60.862 178.0294 60.2843 -172.7172 -59.237 64.4873 62.8017 176.2819 -59.9938 -51.483 61.9972 -174.2786 57.9784 172.7069 -62.5558 -55.4752 59.2533 -176.0093 -179.4693 -64.7409 59.9965 -61.4188 172.3711 58.2307 179.9485 53.7384 -60.4021 62.034 -64.1761 -178.3165 -60.4536 178.3959 58.882 -174.7323 64.1171 -55.3967 59.9997 -61.1509 179.3353 -59.4655 177.4544 61.9195 65.804 -57.2761 -172.811 -179.6868 57.2331 -58.3018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 195 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 72911 LenC2= 11768 LenP2D= 36032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.19D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00263 0.00378 0.00552 0.00622 0.00693 0.00743 0.00854 0.00931 0.00969 0.01068 0.01218 0.02193 0.03736 0.04369 0.04670 0.04804 0.05035 0.05268 0.05405 0.05624 0.06161 0.06900 0.07046 0.07079 0.07155 0.07441 0.07630 0.07813 0.08044 0.08507 0.08691 0.09049 0.09227 0.09404 0.09589 0.11507 0.12039 0.12231 0.12665 0.12762 0.13349 0.14506 0.14543 0.15148 0.16000 0.16005 0.16013 0.16046 0.16057 0.16101 0.16746 0.18572 0.18920 0.19920 0.20117 0.20492 0.20840 0.21716 0.22181 0.24409 0.24764 0.24970 0.25194 0.25851 0.26622 0.28348 0.28907 0.29609 0.30133 0.30464 0.31833 0.32514 0.33872 0.33946 0.34032 0.34040 0.34119 0.34153 0.34182 0.34229 0.34255 0.34372 0.34429 0.34660 0.35521 0.36495 0.36750 0.37679 0.40478 0.43086 0.50222 0.51963 0.52196 0.52493 0.52906 0.53713 0.54964 0.55302 0.56163 0.60714 0.95919 RFO step: Lambda=-5.79562836D-08. 1 2 0.00117408 0.00000072 0.00000049 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.04995 3.05084 3.37960 4.08554 2.64882 2.66440 2.69868 2.67236 2.66816 2.67317 2.64694 2.63873 2.64308 2.79547 1.94651 2.79927 2.78890 2.79522 2.92085 2.97724 2.92273 2.09202 2.09367 2.97551 2.92163 2.09311 2.09316 2.11161 2.08853 2.11557 2.08742 2.08722 2.11348 2.08457 2.08807 2.16894 1.88287 1.82860 1.86705 1.88623 1.79653 2.10262 1.92098 2.07703 1.97785 1.98964 1.96451 1.85316 1.78540 2.07253 1.89311 1.94569 1.90179 1.86836 1.90531 1.87960 1.87148 1.86340 2.06654 1.90883 1.93546 1.90031 1.95384 1.85711 1.90603 1.88961 1.85756 1.87003 1.88739 1.87657 2.07615 1.93103 1.87922 1.93557 1.92893 1.92042 1.86734 1.94409 1.95448 1.89427 1.91163 1.88909 1.86746 1.89720 1.88887 1.94459 1.88774 1.93976 1.90415 1.97228 1.91406 1.92799 1.88505 1.88246 1.87914 1.97949 1.91165 1.90814 1.90120 1.88224 1.87833 -0.73099 3.03068 -3.10145 0.66023 1.19626 -1.32525 0.55040 2.53359 -1.65644 2.89467 -1.40533 0.68783 -1.41706 0.56612 2.65928 2.40837 -1.71176 0.38576 -1.40722 0.75584 2.85336 -1.44831 0.69918 2.75682 2.55753 -1.57817 0.47947 -1.18050 2.99863 0.93016 1.10935 -0.99471 -3.06317 1.14633 -0.98158 -3.03577 -1.13759 3.01769 0.96350 -3.07008 -1.05173 1.05544 1.05108 3.06943 -1.10659 -1.03773 0.98062 3.08779 1.02428 3.05122 -1.08682 -0.97722 1.04972 -3.08832 -3.08853 -1.06159 1.08356 -1.30607 2.86751 0.83001 2.82491 0.71529 -1.32220 0.74389 -1.36572 2.87997 -1.29398 2.87046 0.79042 2.96129 0.84255 -1.23749 0.81080 -1.30794 2.89520 -1.10245 3.00893 0.97869 0.97737 -1.19444 3.05851 3.03583 0.86402 -1.16622 0.00000 -0.00002 0.00007 0.00003 0.00008 0.00006 0.00003 0.00003 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00004 -0.00004 -0.00002 0.00000 -0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00005 0.00044 0.00026 0.00021 0.00013 0.00003 0.00005 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-0.00015 -0.00026 -0.00016 -0.00016 -0.00027 -0.00017 -0.00016 -0.00027 -0.00017 0.00085 0.00072 0.00073 -0.00121 -0.00135 -0.00134 -0.00023 -0.00035 -0.00034 -0.00034 -0.00046 -0.00045 -0.00077 -0.00075 -0.00081 -0.00057 -0.00055 -0.00060 0.00060 0.00064 0.00056 0.00040 0.00044 0.00036 0.00048 0.00047 0.00040 0.00050 0.00049 0.00041 0.00052 0.00051 0.00044 -0.00038 -0.00041 -0.00047 -0.00033 -0.00036 -0.00041 -0.00022 -0.00026 -0.00031 0.00026 0.00046 0.00054 0.00033 0.00053 0.00060 0.00025 0.00045 0.00052 -0.00136 -0.00129 -0.00133 -0.00138 -0.00131 -0.00135 -0.00127 -0.00120 -0.00124 0.00013 0.00020 0.00015 -0.00006 0.00001 -0.00004 -0.00009 -0.00002 -0.00006 3.04991 3.05077 3.38031 4.08603 2.64904 2.66454 2.69873 2.67245 2.66815 2.67323 2.64703 2.63877 2.64307 2.79561 1.94659 2.79933 2.78889 2.79522 2.92067 2.97710 2.92268 2.09202 2.09365 2.97548 2.92153 2.09313 2.09314 2.11160 2.08851 2.11558 2.08742 2.08721 2.11348 2.08456 2.08807 2.16891 1.88282 1.82873 1.86706 1.88614 1.79659 2.10218 1.92050 2.07679 1.97797 1.98975 1.96443 1.85312 1.78535 2.07259 1.89304 1.94569 1.90187 1.86829 1.90549 1.87963 1.87145 1.86344 2.06640 1.90876 1.93549 1.90025 1.95375 1.85728 1.90605 1.88957 1.85764 1.87010 1.88734 1.87663 2.07603 1.93122 1.87905 1.93558 1.92876 1.92053 1.86735 1.94403 1.95450 1.89425 1.91156 1.88922 1.86747 1.89719 1.88884 1.94454 1.88772 1.93973 1.90428 1.97225 1.91408 1.92802 1.88503 1.88243 1.87916 1.97946 1.91173 1.90816 1.90114 1.88222 1.87836 -0.73122 3.03227 -3.10159 0.66190 1.19618 -1.32351 0.55025 2.53332 -1.65659 2.89451 -1.40560 0.68766 -1.41722 0.56585 2.65912 2.40922 -1.71104 0.38649 -1.40843 0.75449 2.85202 -1.44854 0.69883 2.75648 2.55719 -1.57863 0.47902 -1.18127 2.99788 0.92936 1.10878 -0.99525 -3.06377 1.14693 -0.98094 -3.03521 -1.13720 3.01813 0.96385 -3.06960 -1.05126 1.05583 1.05158 3.06991 -1.10618 -1.03721 0.98113 3.08822 1.02390 3.05081 -1.08729 -0.97755 1.04936 -3.08874 -3.08875 -1.06184 1.08325 -1.30580 2.86797 0.83055 2.82524 0.71582 -1.32160 0.74414 -1.36527 2.88049 -1.29534 2.86917 0.78909 2.95992 0.84124 -1.23884 0.80953 -1.30915 2.89396 -1.10232 3.00913 0.97885 0.97731 -1.19442 3.05848 3.03574 0.86401 -1.16628 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000013 0.005070 0.001174 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.960033e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 3 4 5 6 7 8 9 10 13 13 14 14 14 15 16 17 17 17 18 19 19 19 20 20 22 22 22 23 23 23 11 12 13 15 15 15 16 16 18 18 21 21 21 17 28 20 22 23 16 18 19 24 25 21 20 26 27 29 30 31 32 33 34 35 36 1.614 1.6144 1.7884 2.162 1.4017 1.4099 1.4281 1.4142 1.4119 1.4146 1.4007 1.3964 1.3987 1.4793 1.03 1.4813 1.4758 1.4792 1.5456 1.5755 1.5466 1.107 1.1079 1.5746 1.5461 1.1076 1.1077 1.1174 1.1052 1.1195 1.1046 1.1045 1.1184 1.1031 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 11 11 11 12 12 13 1 1 17 20 20 22 1 1 1 2 2 3 4 4 4 5 5 15 13 13 13 19 19 24 6 6 6 7 7 16 17 17 17 20 20 26 14 14 14 19 19 29 8 8 8 9 9 10 14 14 14 31 31 32 14 14 14 34 34 35 1 1 1 1 1 1 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 12 13 15 13 15 15 17 28 28 22 23 23 2 3 16 3 16 16 5 15 18 15 18 18 19 24 25 24 25 25 7 16 21 16 21 21 20 26 27 26 27 27 19 29 30 29 30 30 9 10 18 10 18 18 31 32 33 32 33 33 34 35 36 35 36 36 124.2714 107.8807 104.7709 106.9741 108.0729 102.9336 120.471 110.0641 119.0051 113.3223 113.9978 112.5583 106.1785 102.2958 118.7474 108.467 111.4798 108.9643 107.0492 109.1664 107.6931 107.2277 106.7652 118.4043 109.3677 110.8937 108.8795 111.9468 106.4047 109.2072 108.267 106.4304 107.1448 108.1395 107.5198 118.9544 110.6398 107.6712 110.9 110.5195 110.032 106.9905 111.3882 111.9835 108.5336 109.5284 108.237 106.9978 108.7017 108.224 111.4165 108.1597 111.1399 109.0999 113.0033 109.6673 110.4659 108.0052 107.8572 107.6667 113.4164 109.5297 109.3285 108.9307 107.8443 107.6205 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 11 11 12 12 15 15 11 11 11 12 12 12 13 13 13 1 1 1 28 28 28 22 22 22 23 23 23 20 20 20 23 23 23 20 20 20 22 22 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 15 15 15 13 13 13 24 24 24 25 25 25 6 6 6 7 7 7 16 16 16 17 17 17 26 26 26 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20 17 28 17 28 17 28 2 3 16 2 3 16 2 3 16 19 24 25 19 24 25 19 29 30 19 29 30 31 32 33 31 32 33 34 35 36 34 35 36 4 5 18 4 5 18 4 5 18 6 7 21 6 7 21 6 7 21 20 26 27 20 26 27 20 26 27 8 9 10 8 9 10 8 9 10 14 29 30 14 29 30 14 29 -41.8827 173.6453 -177.6998 37.8282 68.5408 -75.9312 31.5358 145.1638 -94.907 165.8524 -80.5195 39.4097 -81.1915 32.4365 152.3657 137.9893 -98.0768 22.1025 -80.6277 43.3062 163.4856 -82.982 40.0602 157.9543 146.5356 -90.4222 27.4718 -67.6377 171.8087 53.2944 63.5611 -56.9924 -175.5067 65.6796 -56.2405 -173.937 -65.1792 172.9007 55.2042 -175.9026 -60.26 60.472 60.2226 175.8652 -63.4028 -59.4576 56.1851 176.9171 58.687 174.8222 -62.2701 -55.9908 60.1443 -176.9479 -176.9595 -60.8243 62.0834 -74.8321 164.296 47.5562 161.8552 40.9834 -75.7565 42.6216 -78.2502 165.01 -74.1396 164.4653 45.2878 169.6695 48.2744 -70.9031 46.4556 -74.9395 165.883 -63.1656 172.3989 56.0748 55.9993 -68.4362 175.2398 173.9403 49.5049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.15912879999985 AuxInfo=1/0/N:22,23,19,17,20,18,16,21,15,6,7,4,5,8,9,10,2,3,13,14,11,12,1/E:(1,2)(10,11)(12,13)(14,15,16)(17,18)(21,22)/CRV:21.1,22.1/rA:36SFFFFFFFFFO1O1NNCCCCCCCCCHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s1;s1;;s1s2s3;s4s5s15;s13;s6s7s16;s17;s14s19;s8s9s10s18;s14;s14;s17;s17;s19;s19;s13;s20;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.593487 0.000000 2.579645 2.170828 0.000000 3.961263 2.735592 2.593090 0.000000 3.071121 3.521653 2.709195 2.172449 0.000000 4.595246 4.225363 4.641841 2.663082 2.638724 0.000000 3.068611 3.614588 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3.212861 6.073009 4.929863 6.013288 2.854087 0.000000 1.788410 3.584810 3.012772 5.458174 4.640738 6.556422 4.985470 6.548271 5.350355 7.164785 2.752411 2.736901 0.000000 4.569574 5.504369 6.271707 8.217292 7.914008 9.017143 7.121754 8.130551 6.325858 8.491587 3.824666 5.789173 3.834666 0.000000 2.161972 1.401694 1.409939 2.424418 2.384027 3.834631 3.072845 3.697010 3.307364 4.700563 3.009692 3.073455 3.098926 5.904494 0.000000 3.205850 2.437297 2.406945 1.428079 1.414154 2.394596 2.422994 3.039628 3.276307 3.872066 3.954134 3.546859 4.470688 7.292937 1.545647 0.000000 2.840756 3.571714 3.513842 5.933635 5.638937 7.331698 5.852496 6.715426 5.524460 7.584557 3.205407 4.123527 1.479296 3.019851 3.638013 5.166280 0.000000 3.747755 3.144850 3.869039 2.426758 2.401523 1.411929 1.414582 2.460062 2.452546 2.424207 3.964902 4.015232 5.343965 7.621318 2.681032 1.575487 6.028377 0.000000 4.031383 5.093714 4.956122 7.468318 7.029808 8.786023 7.155088 8.205225 6.859594 8.962200 4.228973 5.085100 2.469395 2.500995 5.154560 6.663725 1.546641 7.476708 0.000000 4.250919 5.704452 5.911810 8.194412 7.597166 9.092010 7.192484 8.582917 6.897194 8.988223 4.003818 5.223685 3.106775 1.481311 5.791542 7.215656 2.543256 7.748236 1.546058 0.000000 4.478580 3.153837 4.669813 3.112493 3.872491 2.404904 2.412748 1.400701 1.396358 1.398657 4.175591 5.143334 5.985756 7.543511 3.381724 2.713548 6.346096 1.574574 7.781052 7.962884 0.000000 5.947917 6.494193 7.340946 9.294979 9.201935 10.267643 8.462774 9.088989 7.376144 9.591795 5.196869 7.221488 5.069878 1.475823 7.068506 8.497837 3.994930 8.858855 3.216545 2.470495 8.639005 0.000000 4.714830 5.895890 6.882316 8.512756 8.074586 8.859709 6.801324 8.121420 6.070536 8.090827 3.609734 5.786959 4.475057 1.479167 6.249975 7.458969 4.034601 7.494079 3.761545 2.482835 7.344877 2.457820 0.000000 3.409932 3.401264 3.122520 5.608897 5.608973 7.385111 6.210061 6.593287 5.754564 7.770537 3.955413 4.670927 2.140553 3.899046 3.560984 5.088136 1.107050 6.142506 2.213034 3.499721 6.446735 4.638343 5.011546 0.000000 2.830905 3.197113 3.842232 5.860368 5.765682 7.071827 5.514134 6.173501 4.785497 6.953531 2.631937 4.330618 2.115766 2.498373 3.585577 5.074098 1.107923 5.698037 2.141840 2.596448 5.772526 3.523171 3.359021 1.805566 0.000000 4.916243 5.470686 5.473414 7.940304 7.768740 9.459987 7.942631 8.579200 7.339677 9.513955 5.004802 6.085053 3.395644 2.738901 5.743800 7.285979 2.158463 8.134469 1.107624 2.194914 8.299488 2.936618 4.182100 2.409665 2.570588 0.000000 4.375193 5.720070 5.142447 7.822229 7.172201 9.178264 7.588156 8.868507 7.619019 9.625487 4.880303 5.137163 2.643032 3.452489 5.551097 7.010428 2.200290 7.942059 1.107653 2.188699 8.428950 4.124439 4.609675 2.674102 3.067351 1.780657 0.000000 2.350188 4.091785 2.890022 5.517207 4.514543 6.750171 5.371634 7.007508 6.047583 7.703676 3.633865 2.790819 1.030047 4.720050 3.358444 4.605781 2.174167 5.669245 2.953107 3.793868 6.504745 5.883680 5.419949 2.481738 3.030530 3.836683 2.747106 0.000000 5.261143 6.804361 6.889887 9.261934 8.586089 10.157163 8.222522 9.700283 7.994609 10.073072 5.056692 6.078213 4.026229 2.163827 6.856506 8.278545 3.507249 8.828204 2.189496 1.117416 9.069054 2.632578 3.029231 4.364767 3.673857 2.590027 2.460504 4.558632 0.000000 3.632555 5.579937 5.681374 7.880508 7.023699 8.517674 6.513432 8.332493 6.570426 8.526893 3.449015 4.385882 2.733566 2.111047 5.457462 6.770418 2.727702 7.220158 2.163616 1.105201 7.569878 3.377676 2.517279 3.802521 2.805601 3.089891 2.546338 3.417137 1.786655 0.000000 6.714791 7.528579 8.272670 10.298568 10.062379 11.169504 9.266221 10.114934 8.316904 10.493817 5.970209 7.854353 5.791379 2.173171 8.016933 9.436515 4.843390 9.767949 3.828049 2.845078 9.592410 1.119513 2.797947 5.546143 4.484708 3.596590 4.551672 6.549909 2.571157 3.687927 0.000000 6.350591 6.537855 7.694889 9.387916 9.495891 10.298464 8.558030 8.868682 7.154834 9.356597 5.393978 7.721653 5.700102 2.120270 7.290380 8.655800 4.585522 8.888577 4.090546 3.414361 8.473992 1.104613 2.689283 5.149572 3.898111 3.758201 5.082371 6.585813 3.701587 4.209375 1.799436 0.000000 6.150136 6.474301 7.145726 9.241113 9.257432 10.494298 8.828288 9.234836 7.725587 9.977910 5.627450 7.459527 5.039969 2.130232 7.067038 8.560049 3.783838 9.094883 2.902873 2.689514 8.919519 1.104507 3.414286 4.208943 3.504824 2.271201 3.756528 5.744492 2.805170 3.750247 1.797662 1.783431 0.000000 5.528284 6.963317 7.818278 9.520846 8.927782 9.752225 7.613243 9.166517 7.065731 9.000506 4.502787 6.408336 5.214473 2.180285 7.225041 8.410505 4.870880 8.416997 4.329878 2.849868 8.324788 2.817007 1.118403 5.883291 4.339908 4.754174 5.024505 6.081619 3.005413 2.824747 2.697577 3.151260 3.836051 0.000000 3.865156 5.352723 6.277273 7.794901 7.189902 7.945234 5.816583 7.474359 5.376125 7.292677 2.710759 4.829707 3.932240 2.120309 5.543334 6.648360 3.830770 6.612817 3.861720 2.711623 6.580813 3.402699 1.103107 4.863667 3.178872 4.509752 4.626854 4.881232 3.442161 2.315317 3.822458 3.663567 4.231454 1.807807 0.000000 5.245587 5.973438 7.284600 8.646724 8.442478 8.934605 6.960092 7.909133 5.838173 7.850585 3.926097 6.432454 5.198854 2.119153 6.531081 7.673173 4.633425 7.567961 4.533178 3.422612 7.188574 2.671327 1.104961 5.499650 3.767436 4.789413 5.484611 6.194024 3.983692 3.565514 3.102633 2.426499 3.669519 1.796979 1.782056 0.000000 0.4017989 0.1309722 0.1187375 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 250 250 251 251 251 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 72911 LenC2= 11523 LenP2D= 34993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.78D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 249 249 249 249 249 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1904.59468923072 -1903.34445099363 1.250238237093 -1904.99448868850 -1.650037694875 -1905.30106531061 -0.306576622106 -1905.35088074745 -0.049815436842 -1905.36991186099 -0.019031113539 -1905.37168843037 -0.001776569381 -1905.37187384512 -0.000185414754 -1905.37188756863 -0.000013723507 -1905.37189867439 -0.000011105761 -1905.37202174919 -0.000123074794 -1905.37202186068 -0.000000111490 -1905.37202280618 -0.000000945505 -1905.37202299321 -0.000000187030 -1905.37202315450 -0.000000161288 -1905.37202315827 -0.000000003769 -1905.37202315918 -0.000000000913 -1905.37202315930 -0.000000000116 -1905.37202315923 0.000000000070 -1905.37202316 19 1.901248652182e+03 -9.958371451782e+03 3.425560032820e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353776. IVT= 231406 IEndB= 231406 NGot= 2818572288 MDV= 2206523193 LenX= 2206523193 LenY= 2206453056 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.59682798e+00 -6.41582877e-02 -1.56280705e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 9 9 9 9 9 9 9 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.061457110 -0.032799923 -0.086310085 0.011245719 0.020246173 -0.036105823 0.004524207 -0.042511645 -0.008992018 -0.031433350 -0.007608396 -0.036433420 -0.001485356 -0.025558230 0.036133948 -0.044650106 -0.004933865 0.009835265 0.023662929 0.010633310 0.034772433 -0.030892468 -0.010239240 -0.034769675 0.040429770 0.015278238 -0.011797535 -0.013233299 0.034403353 0.023630867 0.010506263 0.162323081 0.041631720 -0.013930221 -0.128169532 0.111801732 0.025731785 0.000135139 -0.019517807 -0.003350259 0.005908079 0.003438900 -0.051707073 -0.000604576 -0.013802207 0.006280063 0.003305451 -0.003711564 0.000908050 0.000722083 -0.009086144 0.002352801 -0.000638649 -0.004141968 0.002935055 -0.011094788 0.000809401 -0.012036922 -0.003182021 -0.003562597 -0.000971469 0.005627311 0.000907356 -0.007234965 0.012020734 0.004872368 -0.008155278 0.001040928 0.008503357 -0.002280673 0.004280300 -0.009513745 -0.001572882 0.002002944 0.008955720 0.000000488 0.005646536 -0.002970401 0.001414851 -0.006830266 -0.004121117 -0.002869538 -0.001323137 0.006807727 0.014450758 -0.003407833 -0.006272400 -0.002968053 -0.002296272 0.005036546 0.013214571 -0.001608916 -0.007456963 0.000886208 0.002931659 0.005103129 -0.003619462 -0.001377513 -0.005730492 0.014853672 -0.002460554 -0.001314532 -0.002175536 -0.005502512 0.001710794 -0.000287391 0.005642550 0.001659230 0.162323081 0.029501782 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1905.48570226681 -1905.48572371587 -0.000021449052 -1905.48572081378 0.000002902084 -1905.48572397281 -0.000003159025 -1905.48572405670 -0.000000083894 -1905.48572410183 -0.000000045125 -1905.48572411119 -0.000000009368 -1905.48572411164 -0.000000000444 -1905.48572411163 0.000000000014 -1905.48572411163 -0.000000000003 -1905.48572411161 0.000000000020 -1905.48572411 11 1.898099208315e+03 -9.699450527126e+03 3.299175947132e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353776. IVT= 231406 IEndB= 231406 NGot= 2818572288 MDV= 2206523193 LenX= 2206523193 LenY= 2206453056 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74109 1.22729 0.97852 1.00495 1.15768 0.56489 1.79586 1.79643 1.79729 0.21024 0.20770 0.20960 0.67622 0.70856 0.69697 0.48682 0.24301 0.46246 1.13105 0.86120 1.03274 0.91874 1.40041 1.14813 1.35352 0.47200 0.33977 0.46121 1.13104 0.86122 1.03163 0.91767 1.40477 1.26410 1.23292 0.47967 0.41678 0.39814 1.13106 0.86119 1.03321 0.92050 1.27985 1.40231 1.21563 0.41689 0.49257 0.37971 1.13105 0.86118 1.03420 0.92022 1.41210 1.10017 1.38772 0.48114 0.32543 0.46604 1.13105 0.86119 1.03376 0.92000 1.10259 1.40586 1.39289 0.32684 0.47122 0.48131 1.13105 0.86118 1.03393 0.92094 1.30490 1.40773 1.18755 0.43663 0.46863 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0.92987 0.78870 0.90682 0.20645 0.03810 0.13023 1.17482 0.81395 0.82411 0.27017 0.71228 0.87824 0.71222 0.07843 0.09057 0.07167 1.17430 0.81435 0.73464 0.68567 0.86064 0.90957 0.90367 0.15824 0.19755 0.17773 1.17430 0.81435 0.73439 0.68949 0.94249 0.93056 0.80038 0.21286 0.21957 0.10016 0.51440 0.24098 0.49879 0.20538 0.51133 0.27700 0.51152 0.28593 0.48470 0.17464 0.51229 0.28731 0.51314 0.25353 0.50853 0.29743 0.51296 0.25646 0.51524 0.26719 0.50978 0.30209 0.51140 0.23066 0.51288 0.26707 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S F F F F F F F F F O O N N C C C C C C C C C H H H H H H H H H H H H H 1.034412 -0.118771 -0.137946 -0.132908 -0.119255 -0.126702 -0.120954 -0.128700 -0.119595 -0.124249 -0.491188 -0.495240 -0.561612 -0.105852 0.125448 0.279206 -0.351782 0.236049 -0.370050 -0.346297 0.373537 -0.616359 -0.618562 0.244627 0.295834 0.211673 0.202547 0.340658 0.200398 0.233328 0.194043 0.230582 0.217569 0.188127 0.257940 0.220044 0.00000 1.82638687e+00 -1.75401386e-01 -1.38831366e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6422 -0.4458 -3.5287 5.8482 -128.4834 -142.3711 -144.1188 -3.6900 -5.4595 6.4242 9.8410 -4.0467 -5.7943 -3.6900 -5.4595 6.4242 -0.2257 15.7039 -40.9277 -10.8104 8.7803 -23.6895 -18.7648 7.8682 -27.7116 8.3229 -7813.1404 -1690.3175 -1156.7299 65.3165 262.1278 17.0074 -98.4346 284.6694 -140.5522 -1603.7516 -1528.4719 -499.6422 -37.4089 88.1380 5.8480 0 -1905.4857241 1.932E-9 2.477E-5 7.3165538,-3.0085966,-4.3079572,-2.7434297,-4.0589862,4.7762606 C01 [X(C9H13F9N2O2S1)] 1.8263869 -0.1754014 -1.3883137 @ -0.000025246 0.000024255 0.000069359 0.000017801 0.000065209 -0.000025259 0.000015201 -0.000042777 -0.000040960 -0.000027899 -0.000000689 -0.000016891 -0.000000302 -0.000027653 0.000014043 -0.000007691 0.000001640 0.000008575 0.000019814 -0.000007499 0.000015063 -0.000008269 -0.000000362 -0.000020937 0.000011661 0.000005565 -0.000003564 0.000006427 0.000001409 -0.000007971 0.000001964 0.000000323 -0.000001470 0.000003659 0.000015615 -0.000015031 0.000072831 -0.000042006 -0.000009753 0.000000572 0.000007834 -0.000013754 -0.000098173 -0.000046863 0.000091971 0.000052306 0.000050562 0.000018550 0.000028418 0.000032028 -0.000020306 0.000000778 0.000013453 -0.000053110 -0.000016606 -0.000002289 0.000043646 -0.000006833 -0.000034563 -0.000029479 -0.000010964 -0.000038171 0.000028825 -0.000005296 0.000006011 -0.000002121 -0.000004540 0.000015464 -0.000006751 0.000005409 -0.000008959 0.000001421 -0.000010526 -0.000008890 -0.000000792 -0.000001967 0.000003849 -0.000000559 0.000001993 0.000002437 -0.000005191 -0.000026287 -0.000005325 -0.000002967 -0.000000075 -0.000001964 -0.000000031 0.000003870 0.000009550 0.000002756 -0.000000825 0.000003144 -0.000002584 -0.000002524 -0.000000053 -0.000009677 0.000004063 -0.000000010 0.000000956 -0.000000513 0.000005339 -0.000003325 0.000008885 0.000002899 0.000002424 -0.000001116 0.000001487 -0.000005105 371.15912879999985 AuxInfo=1/0/N:22,23,19,17,20,13,14,11,12,1;15,16,18,21,2,3,4,5,6,7,8,9,10/E:(1,2)(8,9);(5,6)(7,8)(9,10)(11,12,13)/CRV:8.1,9.1,10.3;1.3/rA:36S3FFFFFFFFFO1O1NNC3CCCCCCCCHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s1;s1;;s2s3;s4s5s15;s13;s6s7s16;s17;s14s19;s8s9s10s18;s14;s14;s17;s17;s19;s19;s13;s20;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000110558 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C9H13F9N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 371.15912879999985 0 1 AuxInfo=1/0/N:22,23,19,17,20,13,14,11,12,1;15,16,18,21,2,3,4,5,6,7,8,9,10/E:(1,2)(8,9);(5,6)(7,8)(9,10)(11,12,13)/CRV:8.1,9.1,10.3;1.3/rA:36S3FFFFFFFFFO1O1NNC3CCCCCCCCHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s1;s1;;s2s3;s4s5s15;s13;s6s7s16;s17;s14s19;s8s9s10s18;s14;s14;s17;s17;s19;s19;s13;s20;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4821.inp" -scrdir="/scratch/" chk=000110558-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000110558 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 19 19 19 19 19 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000242 0.000060 0.060967 0.027630 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.094653e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2596.6897024176 264 616 264 97 97 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.15912879999985 AuxInfo=1/0/N:22,23,19,17,20,13,14,11,12,1;15,16,18,21,2,3,4,5,6,7,8,9,10/E:(1,2)(8,9);(5,6)(7,8)(9,10)(11,12,13)/CRV:8.1,9.1,10.3;1.3/rA:36S3FFFFFFFFFO1O1NNC3CCCCCCCCHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s1;s1;;s2s3;s4s5s15;s13;s6s7s16;s17;s14s19;s8s9s10s18;s14;s14;s17;s17;s19;s19;s13;s20;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.885759 0.000000 2.821411 2.281380 0.000000 4.454434 2.857078 2.807802 0.000000 3.450058 3.630333 2.732609 2.285489 0.000000 4.973898 4.396737 4.791888 2.751832 2.700691 0.000000 3.218561 3.699891 4.310570 3.647343 2.775442 2.290559 0.000000 5.274530 3.198947 4.745936 2.775330 4.322375 2.969903 3.645627 0.000000 3.952768 2.751621 4.668927 3.908558 4.487799 3.622763 2.728978 2.272894 0.000000 5.545171 4.533121 6.001083 4.240899 4.804156 2.655741 2.905517 2.267941 2.263502 0.000000 1.613963 3.074396 4.015077 5.156820 4.557871 5.313376 3.301495 5.103969 3.227852 5.079316 0.000000 1.614434 4.183024 3.512353 4.891235 3.146161 4.920611 3.212861 6.073009 4.929863 6.013287 2.854087 0.000000 1.788410 3.584810 3.012771 5.458174 4.640738 6.556422 4.985470 6.548271 5.350355 7.164785 2.752411 2.736901 0.000000 4.569573 5.504369 6.271707 8.217293 7.914008 9.017143 7.121754 8.130551 6.325858 8.491586 3.824666 5.789173 3.834667 0.000000 2.161972 1.401694 1.409939 2.424418 2.384026 3.834631 3.072844 3.697010 3.307364 4.700563 3.009693 3.073455 3.098926 5.904494 0.000000 3.205850 2.437297 2.406945 1.428078 1.414154 2.394595 2.422993 3.039628 3.276307 3.872065 3.954135 3.546859 4.470688 7.292937 1.545647 0.000000 2.840755 3.571714 3.513841 5.933636 5.638936 7.331698 5.852495 6.715426 5.524460 7.584556 3.205407 4.123527 1.479296 3.019851 3.638013 5.166280 0.000000 3.747755 3.144851 3.869039 2.426758 2.401523 1.411928 1.414581 2.460062 2.452546 2.424206 3.964902 4.015232 5.343965 7.621318 2.681032 1.575487 6.028377 0.000000 4.031383 5.093713 4.956122 7.468318 7.029808 8.786022 7.155088 8.205225 6.859594 8.962199 4.228973 5.085100 2.469395 2.500996 5.154560 6.663725 1.546641 7.476708 0.000000 4.250919 5.704452 5.911811 8.194413 7.597167 9.092010 7.192484 8.582918 6.897195 8.988223 4.003819 5.223686 3.106775 1.481311 5.791543 7.215657 2.543256 7.748237 1.546059 0.000000 4.478580 3.153836 4.669813 3.112492 3.872491 2.404904 2.412748 1.400700 1.396357 1.398657 4.175590 5.143333 5.985756 7.543510 3.381723 2.713547 6.346095 1.574574 7.781051 7.962884 0.000000 5.947917 6.494193 7.340946 9.294979 9.201935 10.267643 8.462774 9.088990 7.376144 9.591795 5.196869 7.221488 5.069878 1.475823 7.068507 8.497838 3.994930 8.858855 3.216546 2.470495 8.639005 0.000000 4.714830 5.895890 6.882316 8.512756 8.074586 8.859709 6.801323 8.121420 6.070536 8.090826 3.609734 5.786959 4.475057 1.479167 6.249975 7.458969 4.034601 7.494079 3.761545 2.482835 7.344877 2.457820 0.000000 3.409932 3.401265 3.122520 5.608898 5.608974 7.385112 6.210061 6.593288 5.754565 7.770538 3.955414 4.670927 2.140553 3.899047 3.560985 5.088137 1.107050 6.142507 2.213033 3.499722 6.446735 4.638343 5.011547 0.000000 2.830905 3.197114 3.842232 5.860369 5.765682 7.071827 5.514134 6.173502 4.785498 6.953531 2.631937 4.330618 2.115765 2.498373 3.585577 5.074099 1.107922 5.698038 2.141839 2.596449 5.772526 3.523171 3.359021 1.805566 0.000000 4.916242 5.470686 5.473414 7.940304 7.768740 9.459986 7.942630 8.579200 7.339677 9.513954 5.004802 6.085053 3.395644 2.738901 5.743800 7.285980 2.158463 8.134469 1.107624 2.194914 8.299487 2.936618 4.182100 2.409665 2.570587 0.000000 4.375193 5.720070 5.142447 7.822229 7.172201 9.178264 7.588156 8.868508 7.619018 9.625487 4.880303 5.137164 2.643032 3.452489 5.551097 7.010428 2.200290 7.942059 1.107652 2.188699 8.428949 4.124439 4.609675 2.674101 3.067350 1.780656 0.000000 2.350187 4.091785 2.890022 5.517207 4.514543 6.750171 5.371634 7.007508 6.047583 7.703675 3.633865 2.790819 1.030046 4.720050 3.358444 4.605781 2.174167 5.669244 2.953106 3.793869 6.504744 5.883680 5.419948 2.481739 3.030529 3.836682 2.747107 0.000000 5.261143 6.804361 6.889887 9.261934 8.586089 10.157163 8.222522 9.700283 7.994609 10.073071 5.056692 6.078213 4.026229 2.163827 6.856506 8.278545 3.507249 8.828204 2.189497 1.117416 9.069053 2.632578 3.029231 4.364766 3.673856 2.590027 2.460504 4.558632 0.000000 3.632555 5.579937 5.681374 7.880508 7.023699 8.517673 6.513433 8.332494 6.570426 8.526893 3.449015 4.385883 2.733566 2.111047 5.457463 6.770419 2.727702 7.220159 2.163616 1.105200 7.569877 3.377676 2.517279 3.802521 2.805601 3.089890 2.546338 3.417137 1.786655 0.000000 6.714791 7.528579 8.272670 10.298568 10.062379 11.169504 9.266221 10.114934 8.316904 10.493816 5.970209 7.854354 5.791379 2.173171 8.016933 9.436515 4.843390 9.767949 3.828050 2.845078 9.592410 1.119513 2.797947 5.546143 4.484708 3.596590 4.551672 6.549909 2.571157 3.687926 0.000000 6.350591 6.537856 7.694890 9.387917 9.495892 10.298465 8.558030 8.868682 7.154835 9.356597 5.393978 7.721653 5.700102 2.120270 7.290381 8.655801 4.585523 8.888577 4.090546 3.414361 8.473992 1.104613 2.689283 5.149572 3.898111 3.758201 5.082371 6.585813 3.701586 4.209375 1.799435 0.000000 6.150135 6.474301 7.145726 9.241113 9.257432 10.494298 8.828287 9.234836 7.725587 9.977910 5.627450 7.459527 5.039969 2.130231 7.067038 8.560050 3.783838 9.094883 2.902873 2.689514 8.919518 1.104507 3.414286 4.208942 3.504823 2.271201 3.756528 5.744492 2.805170 3.750247 1.797662 1.783432 0.000000 5.528285 6.963318 7.818279 9.520846 8.927783 9.752225 7.613243 9.166518 7.065732 9.000506 4.502788 6.408337 5.214474 2.180285 7.225042 8.410506 4.870880 8.416998 4.329879 2.849868 8.324788 2.817008 1.118404 5.883292 4.339909 4.754174 5.024505 6.081619 3.005412 2.824747 2.697577 3.151260 3.836051 0.000000 3.865156 5.352723 6.277273 7.794901 7.189902 7.945234 5.816583 7.474360 5.376125 7.292677 2.710759 4.829707 3.932240 2.120309 5.543334 6.648360 3.830769 6.612818 3.861720 2.711622 6.580813 3.402699 1.103107 4.863667 3.178873 4.509752 4.626854 4.881231 3.442161 2.315317 3.822458 3.663567 4.231454 1.807807 0.000000 5.245587 5.973439 7.284600 8.646725 8.442478 8.934605 6.960093 7.909134 5.838174 7.850585 3.926098 6.432455 5.198855 2.119153 6.531082 7.673174 4.633425 7.567962 4.533178 3.422612 7.188575 2.671327 1.104961 5.499651 3.767437 4.789413 5.484611 6.194024 3.983691 3.565514 3.102632 2.426499 3.669519 1.796979 1.782057 0.000000 C9H13F9N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.15912879999985 AuxInfo=1/0/N:22,23,19,17,20,13,14,11,12,1;15,16,18,21,2,3,4,5,6,7,8,9,10/E:(1,2)(8,9);(5,6)(7,8)(9,10)(11,12,13)/CRV:8.1,9.1,10.3;1.3/rA:36S3FFFFFFFFFO1O1NNC3CCCCCCCCHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s1;s1;;s2s3;s4s5s15;s13;s6s7s16;s17;s14s19;s8s9s10s18;s14;s14;s17;s17;s19;s19;s13;s20;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4017989 0.1309722 0.1187375 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 72911 LenC2= 11523 LenP2D= 34993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.78D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 249 249 249 249 249 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1904.61319245471 -1904.23619678306 0.376995671651 -1903.18699205345 1.049204729608 -1903.24279476059 -0.055802707138 -1904.05570565808 -0.812910897492 -1905.33008107126 -1.274375413182 -1905.40881102709 -0.078729955826 -1905.45083945040 -0.042028423315 -1905.46855845950 -0.017719009093 -1905.47848884192 -0.009930382421 -1905.48317480334 -0.004685961423 -1905.48370263782 -0.000527834474 -1905.48470597754 -0.001003339721 -1905.48544409637 -0.000738118837 -1905.48549307836 -0.000048981990 -1905.48560865672 -0.000115578352 -1905.48560489964 0.000003757080 -1905.48560970257 -0.000004802939 -1905.48560947289 0.000000229688 -1905.48560988453 -0.000000411640 -1905.48560991529 -0.000000030765 -1905.48560992538 -0.000000010084 -1905.48560992554 -0.000000000169 -1905.48560992566 -0.000000000118 -1905.48560992563 0.000000000036 -1905.48560993 25 1.898099962562e+03 -9.699451774373e+03 3.299176499467e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621354208. IVT= 231838 IEndB= 231838 NGot= 2818572288 MDV= 2206522761 LenX= 2206522761 LenY= 2206452624 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621133327. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 3.75D+03 5.80D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 3.03D+02 4.05D+00. 108 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 1.18D+00 1.76D-01. 108 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 1.15D-03 3.03D-03. 82 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 4.08D-07 5.49D-05. 17 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 5.42D-11 7.56D-07. 3 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 1.42D-14 2.11D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 534 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.504 28.721 153.377 -4.630 -1.477 137.152 491.397 75.471 326.942 -3.910 -20.057 305.469 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2531.500S Wed Aug 9 21:35:14 2017 -88.33483 -24.35542 -24.35411 -24.35037 -24.34870 -24.34795 -24.34761 -24.34614 -24.34292 -24.34150 -18.80593 -18.80473 -14.07166 -13.99601 -10.20647 -10.15988 -10.15676 -10.13986 -9.95781 -9.92770 -9.91839 -9.91673 -9.90796 -7.92590 -5.94586 -5.94454 -5.94252 -1.24475 -1.22139 -1.21015 -1.19272 -1.16551 -1.16255 -1.16075 -1.15415 -1.14762 -1.01593 -0.92355 -0.87161 -0.83954 -0.80330 -0.74504 -0.72553 -0.68246 -0.66178 -0.63957 -0.62977 -0.61704 -0.58840 -0.58002 -0.57692 -0.57639 -0.56085 -0.55438 -0.54896 -0.53064 -0.53009 -0.52488 -0.51758 -0.48744 -0.47090 -0.44607 -0.44398 -0.43859 -0.43314 -0.43273 -0.43103 -0.42566 -0.42415 -0.41920 -0.41584 -0.41333 -0.41180 -0.40803 -0.40508 -0.40168 -0.39843 -0.39605 -0.39134 -0.39085 -0.38633 -0.38449 -0.37967 -0.37353 -0.35486 -0.34961 -0.34567 -0.33878 -0.32537 -0.31407 -0.30894 -0.29318 -0.27874 -0.27480 -0.27395 -0.25691 -0.16734 -0.15562 -0.08895 -0.08408 -0.07350 -0.05628 -0.03716 -0.01745 -0.00323 0.00744 0.02914 0.04124 0.05579 0.06101 0.07380 0.08029 0.08513 0.09177 0.09668 0.10742 0.10892 0.11813 0.11969 0.13508 0.13777 0.14578 0.15432 0.16199 0.17409 0.18041 0.18321 0.18705 0.19147 0.20401 0.21194 0.21305 0.22552 0.22973 0.24347 0.25123 0.25478 0.26506 0.27856 0.28250 0.29513 0.30269 0.31072 0.32292 0.32802 0.34081 0.34368 0.35152 0.35604 0.37323 0.37572 0.38054 0.38564 0.40535 0.41543 0.42476 0.43592 0.45069 0.46186 0.47323 0.49222 0.52918 0.53147 0.55204 0.59724 0.61750 0.62260 0.63781 0.65703 0.66780 0.68117 0.69629 0.71726 0.72594 0.73082 0.73438 0.74529 0.75821 0.76675 0.77818 0.78700 0.80243 0.81009 0.81436 0.82992 0.84763 0.85662 0.85941 0.87781 0.88477 0.89428 0.92021 0.92370 0.92985 0.94950 0.95387 0.96419 0.97766 0.98577 0.99361 1.00499 1.01906 1.02391 1.03025 1.04955 1.05803 1.06730 1.07880 1.08022 1.09128 1.10300 1.11698 1.12521 1.13700 1.14926 1.15000 1.17380 1.18092 1.19281 1.23121 1.25823 1.27023 1.28932 1.34051 1.37634 1.40044 1.46765 1.51756 1.77348 1.78659 1.83543 1.91626 1.95150 1.96959 2.02705 2.05751 2.10377 5.05182 5.06492 5.08407 7.26322 22.11867 22.27719 22.38329 22.42195 22.47887 22.52696 22.59418 22.59959 22.64561 31.38569 31.50915 41.39743 41.40480 52.86345 52.87127 52.88918 52.93450 52.94565 52.95139 52.96176 52.97587 53.00539 191.49118 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S F F F F F F F F F O O N N C C C C C C C C C H H H H H H H H H H H H H 1.034776 -0.118812 -0.138013 -0.132892 -0.119278 -0.126703 -0.120987 -0.128724 -0.119626 -0.124226 -0.491301 -0.495371 -0.561905 -0.105885 0.125686 0.279113 -0.351565 0.236126 -0.370100 -0.346390 0.373599 -0.616026 -0.618728 0.244593 0.295755 0.211671 0.202564 0.340655 0.200426 0.233361 0.193996 0.230517 0.217500 0.188156 0.257959 0.220080 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S F F F F F F F F F O O N N C C C C C C C C C 1.034776 -0.118812 -0.138013 -0.132892 -0.119278 -0.126703 -0.120987 -0.128724 -0.119626 -0.124226 -0.491301 -0.495371 -0.221250 -0.105885 0.125686 0.279113 0.188783 0.236126 0.044135 0.087397 0.373599 0.025987 0.047467 0.00000 1.94877408e+00 -5.69479766e-01 -1.08213173e+00 2.60504460e+02 2.87210617e+01 1.53377123e+02 -4.63029251e+00 -1.47651630e+00 1.37151705e+02 -7.0073 -3.8724 -0.0012 -0.0004 0.0003 5.6552 11.4409 16.2590 22.1823 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.4202 16.0557 22.1167 29.7735 32.9552 47.9011 62.4210 75.9785 87.6558 101.0994 118.9929 128.5511 133.9436 147.7771 170.1987 177.8589 202.5085 212.4390 216.9718 227.1820 235.9511 240.7356 249.6612 271.2139 280.5233 286.7343 295.2245 305.1235 314.5754 329.6776 360.1172 382.1036 397.0047 403.0296 404.3743 414.1119 422.9890 430.0456 462.7382 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